4alpha-demethyldinosterol (C29H48O)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C(\C)/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C29H48O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h8,16,18,20-21,23-27,30H,9-15,17H2,1-7H3/b19-16+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey

SXOOOXJHQQTJJY-UCUGPCMVSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	413.377776	211.9
[M+Na]+	435.359718	211.7
[M-H]-	411.363224	212.9
[M+NH4]+	430.404323	230.1
[M+K]+	451.333658	205.4
[M+H-H2O]+	395.367760	205.8
[M+HCOO]-	457.368701	213.5
[M+CH3COO]-	471.384351	231.6
[M+Na-2H]-	433.345166	202.7
[M]+	412.36995142	203.3
[M]-	412.37104858	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.377776

211.9

[M+Na]+

435.359718

211.7

[M-H]-

411.363224

212.9

[M+NH4]+

430.404323

230.1

[M+K]+

451.333658

205.4

[M+H-H2O]+

395.367760

205.8

[M+HCOO]-

457.368701

213.5

[M+CH3COO]-

471.384351

231.6

[M+Na-2H]-

433.345166

202.7

[M]+

412.36995142

203.3

[M]-

412.37104858

203.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4alpha-demethyldinosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe